Pyrimidifen_CONF105_octanol

Title:	Pyrimidifen_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345802
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF105_octanol
Cl	2.389858	-2.827227	-1.120660
O	3.013195	1.880758	-0.505198
O	-4.535471	1.523166	0.849117
N	2.877295	-0.610705	0.840896
N	0.727353	-0.587623	1.677521
N	-0.947316	-2.044182	0.864487
C	-1.076597	2.488608	-0.102140
C	-0.562623	1.731593	-1.165424
C	0.818561	1.514654	-1.276902
C	-2.555543	2.652841	0.129421
C	1.679530	2.094939	-0.340699
C	-0.188196	3.052164	0.807080
C	-3.138755	1.387241	0.740882
C	1.178935	2.874591	0.692619
C	-1.465118	1.112914	-2.196427
C	1.362051	0.658146	-2.384474
C	3.819189	1.656350	0.636825
C	3.290919	0.567047	1.563733
C	-5.161832	0.475920	1.559174
C	1.629122	-1.098547	0.837598
C	1.234699	-2.147727	-0.022757
C	-0.066077	-2.601785	0.020263
C	-0.578647	-3.688602	-0.873078
C	-5.103660	-0.874381	0.866723
C	-0.997184	-3.151602	-2.239724
C	-0.494857	-1.077836	1.638725
H	-3.083238	2.886569	-0.798820
H	-2.728218	3.494151	0.804675
H	-0.574472	3.645727	1.627611
H	-2.688895	1.220125	1.730437
H	-2.871686	0.521860	0.121897
H	1.841734	3.339951	1.411574
H	-2.489899	1.470186	-2.130120
H	-1.116795	1.327355	-3.208270
H	-1.498435	0.024516	-2.102310
H	1.382574	1.197460	-3.335575
H	2.376172	0.321090	-2.186076
H	0.747990	-0.229083	-2.540555
H	4.792468	1.368791	0.235746
H	3.973354	2.570754	1.220046
H	2.448322	0.917647	2.153406
H	4.091015	0.322965	2.268179
H	3.547373	-1.020527	0.209311
H	-6.204482	0.778901	1.679920
H	-4.735016	0.390648	2.568704
H	-1.439854	-4.144677	-0.383612
H	0.171741	-4.470679	-0.997569
H	-5.721476	-1.588352	1.413910
H	-5.490669	-0.814353	-0.152388
H	-4.094124	-1.287119	0.825282
H	-1.772098	-2.390095	-2.143306
H	-0.157120	-2.713133	-2.778800
H	-1.399101	-3.956734	-2.854970
H	-1.206268	-0.635312	2.327621

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.732485
O2	C17	1.415698
O2	C11	1.360734
O3	C19	1.411819
O3	C13	1.407482
N4	C18	1.442456
N4	H43	1.007898
N4	C20	1.340126
N5	C26	1.317426
N5	C20	1.334054
N6	C22	1.341722
N6	C26	1.318328
C7	C8	1.402788
C7	C10	1.505946
C7	C12	1.390515
C8	C9	1.402554
C8	C15	1.503406
C9	C11	1.398025
C9	C16	1.501900
C10	H28	1.092514
C10	C13	1.521764
C10	H27	1.093033
C11	C14	1.387876
C12	C14	1.383358
C12	H29	1.083881
C13	H30	1.099782
C13	H31	1.096974
C14	H32	1.082940
C15	H34	1.091394
C15	H33	1.087298
C15	H35	1.092968
C16	H36	1.093560
C16	H37	1.086927
C16	H38	1.090233
C17	C18	1.524732
C17	H40	1.095467
C17	H39	1.091250
C18	H41	1.086556
C18	H42	1.093606
C19	H44	1.092472
C19	C24	1.518613
C19	H45	1.099361
C20	C21	1.412996
C21	C22	1.378419
C22	C23	1.497317
C23	C25	1.526848
C23	H46	1.090531
C23	H47	1.090974
C24	H49	1.091772
C24	H50	1.091436
C24	H48	1.091268
C25	H53	1.090093
C25	H51	1.090725
C25	H52	1.090214
C26	H54	1.084671

Solvation input


CPCM Dielectric	-0.02850520Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03592366	Eh
Nuclear Repulsion	2724.49167052	Eh
Electronic Energy	-4278.52759418	Eh
One Electron Energy	-7541.47726420	Eh
Two Electron Energy	3262.94967002	Eh
Potential Energy	-3102.42747810	Eh
Kinetic Energy	1548.39155444	Eh
Virial Ratio	2.00364531
Dispersion correction	-0.034867827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.43365	27.01331	1.57966
y	6.02142	-6.64949	-0.62807
z	-2.83169	3.08938	0.25769
μ [Debye]			4.37027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03592366	Eh
Final Single Point Energy	-1554.07079149
CPCM Dielectric	-0.0285052	Eh
Nuclear Repulsion	2724.49167052	Eh
Dispersion correction	-0.034867827	Eh

Report data

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